Information card for entry 4086011

Structure parameters

• Formula: C53 H42 Cl2 F39 N2 O Ru
• Calculated formula: C53 H42 Cl2 F39 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)(=C2N([C@@H]([C@H](N2c2c(cc(cc2C)C)C)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(cc(cc2C)C)C)=Cc2c(ccc(c2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O]1C(C)C.[Ru]1(Cl)(Cl)(=C2N([C@H]([C@@H](N2c2c(cc(cc2C)C)C)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(cc(cc2C)C)C)=Cc2c(ccc(c2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O]1C(C)C
• Title of publication: Synthesis of Heavy Fluorous Ruthenium Metathesis Catalysts Using the Stereoselective Addition of Polyfluoroalkyllithium to Sterically Hindered Diimines
• Authors of publication: Hošek, Jan; Rybáčková, Markéta; Čejka, Jan; Cvačka, Josef; Kvíčala, Jaroslav
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3327
• a: 11.1744 ± 0.0004 Å
• b: 12.2338 ± 0.0003 Å
• c: 24.4267 ± 0.0007 Å
• α: 82.152 ± 0.002°
• β: 86.678 ± 0.003°
• γ: 70.303 ± 0.003°
• Cell volume: 3114.17 ± 0.17 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections: 0.3075
• Weighted residual factors for significantly intense reflections: 0.2903
• Weighted residual factors for all reflections included in the refinement: 0.3075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9691
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No